Information card for entry 1508845

Structure parameters

• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O=c1oc(cc2O[C@@]3(OCCC[C@@H]3Cc12)C)C.O=c1oc(cc2O[C@]3(OCCC[C@H]3Cc12)C)C
• Title of publication: Asymmetric Total Syntheses of (-)-Penicipyrone and (-)-Tenuipyrone via Biomimetic Cascade Intermolecular Michael Addition/Cycloketalization.
• Authors of publication: Song, Liyan; Yao, Hongliang; Zhu, Liangyu; Tong, Rongbiao
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 6 - 9
• a: 10.6914 ± 0.0002 Å
• b: 9.8462 ± 0.0002 Å
• c: 11.5299 ± 0.0002 Å
• α: 90°
• β: 110.216 ± 0.002°
• γ: 90°
• Cell volume: 1138.98 ± 0.04 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No